Tautomer preference in PDB complexes and its impact on structure-based drug discovery

F Milletti, A Vulpetti

Index: McKeown, Robert H.; Prankerd, Richard J. Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1981 , p. 481 - 487

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Citation Number: 24

Abstract

... Journal of Chemical ... J. Chem. Inf. Model. ... Then, we have repeated the search on the Protein Data Bank (PDB)(20) database of protein−ligand complexes and have estimated the preferred tautomer in the binding site by analyzing the H-bonding contacts for each tautomer. ...